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Updated: Jan 29, 2026
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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
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In Situ Measure of Intrinsic Bond Strength in Crystalline Structures: Local Vibrational Mode Theory for Periodic
Yunwen Tao1, Wenli Zou2, Daniel Sethio1
1Department of Chemistry , Southern Methodist University , 3215 Daniel Avenue , Dallas , Texas 75275-0314 , United States.
Journal of Chemical Theory and Computation
|February 19, 2019
Summary
Local vibrational mode analysis now quantifies intrinsic bond strength in crystals. This method provides new insights into bonding in extended systems and upon crystallization.
Area of Science:
- Computational Chemistry
- Solid-State Physics
- Materials Science
Background:
- Local vibrational mode (LVM) analysis effectively characterizes intrinsic bond strength in molecular systems.
- Previous LVM applications have yielded significant insights into various chemical interactions, including covalent and weak bonds.
Purpose of the Study:
- To extend LVM analysis to periodic systems (crystals) for quantitative in situ bond strength measurement.
- To enable direct comparison of bond strengths in crystalline versus isolated molecular systems.
- To explore changes in structure and bonding during the crystallization process.
Main Methods:
- Application of the Konkoli and Cremer local vibrational mode analysis to periodic systems.
- In situ quantitative measurement of local bond stretching force constants.
- Systematic study of 1D, 2D, and 3D periodic systems including polyacetylene, graphene, and ice Ih.
Main Results:
- Successful extension of LVM analysis to one, two, and three-dimensional periodic systems.
- Quantitative in situ measurement of intrinsic bond strength in various crystalline materials.
- New details on structure and bonding modifications upon crystallization.
Conclusions:
- LVM analysis is a powerful new tool for analyzing bonding in crystals.
- Enables systematic comparison of intrinsic bond strength between periodic and molecular systems.
- Provides deeper understanding of crystallization effects on chemical bonds.
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